ethyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-propan-2-yloxyphosphoryl]oxypropanoate

C37H55N2O14PS — CID 58652385

About ethyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-propan-2-yloxyphosphoryl]oxypropanoate

ethyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-propan-2-yloxyphosphoryl]oxypropanoate (PubChem CID 58652385) has the molecular formula C37H55N2O14PS and a molecular weight of 814.89 g/mol. Its IUPAC name is ethyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-propan-2-yloxyphosphoryl]oxypropanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-propan-2-yloxyphosphoryl]oxypropanoate
• PubChem CID: 58652385
• Molecular Formula: C37H55N2O14PS
• Molecular Weight: 814.89 g/mol
• Exact Mass: 814.31
• IUPAC Name: ethyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-propan-2-yloxyphosphoryl]oxypropanoate
• SMILES: CCOC(=O)[C@@H](C)OP(=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1)OC(C)C
• InChI: InChI=1S/C37H55N2O14PS/c1-8-47-35(41)26(6)53-54(43,52-25(4)5)23-50-29-11-9-27(10-12-29)19-32(38-37(42)51-34-22-49-36-31(34)17-18-48-36)33(40)21-39(20-24(2)3)55(44,45)30-15-13-28(46-7)14-16-30/h9-16,24-26,31-34,36,40H,8,17-23H2,1-7H3,(H,38,42)/t26-,31+,32+,33-,34+,36-,54?/m1/s1
• InChIKey: AHNLOMOSXPTZHP-RRSHTGEBSA-N
• XLogP: 4.72
• TPSA: 194.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.89
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-propan-2-yloxyphosphoryl]oxypropanoate?

The IUPAC name of ethyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-propan-2-yloxyphosphoryl]oxypropanoate (CID 58652385) is ethyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-propan-2-yloxyphosphoryl]oxypropanoate.

What is the SMILES notation for ethyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-propan-2-yloxyphosphoryl]oxypropanoate?

The canonical SMILES for ethyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-propan-2-yloxyphosphoryl]oxypropanoate is CCOC(=O)[C@@H](C)OP(=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1)OC(C)C.

What is the InChIKey of ethyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-propan-2-yloxyphosphoryl]oxypropanoate?

The InChIKey is AHNLOMOSXPTZHP-RRSHTGEBSA-N. The full InChI is InChI=1S/C37H55N2O14PS/c1-8-47-35(41)26(6)53-54(43,52-25(4)5)23-50-29-11-9-27(10-12-29)19-32(38-37(42)51-34-22-49-36-31(34)17-18-48-36)33(40)21-39(20-24(2)3)55(44,45)30-15-13-28(46-7)14-16-30/h9-16,24-26,31-34,36,40H,8,17-23H2,1-7H3,(H,38,42)/t26-,31+,32+,33-,34+,36-,54?/m1/s1.

What are the key properties of ethyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-propan-2-yloxyphosphoryl]oxypropanoate?

ethyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-propan-2-yloxyphosphoryl]oxypropanoate has a molecular weight of 814.89 g/mol, XLogP of 4.72, 21 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-propan-2-yloxyphosphoryl]oxypropanoate is sourced from PubChem (CID 58652385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).